(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

C41H54N6O6 — CID 10439916

IUPAC(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1
InChIKeyGCNSQAISKHRWNO-XNQAQSEHSA-N
MW726.92 g/mol
LogP2.74
Rot. Bonds6

About (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone

(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (PubChem CID 10439916) has the molecular formula C41H54N6O6 and a molecular weight of 726.92 g/mol. Its IUPAC name is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.

Molecular Properties

Compound Name(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
PubChem CID10439916
Molecular FormulaC41H54N6O6
Molecular Weight726.92 g/mol
Exact Mass726.41
IUPAC Name(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1
InChIKeyGCNSQAISKHRWNO-XNQAQSEHSA-N
XLogP2.74
TPSA148.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500726.92
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Gramicidin S
CID 73357
Pexiganan
CID 16132253
Xevinapant
CID 25022340
Methyl-phe-pro-amino-cyclohexylglycine
CID 448763
AC-(D)Phe-pro-borolys-OH
CID 5288064
Cyclo(L-Phe-L-Pro)
CID 443440
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
Phe-leu-phe-gln-pro-gln-arg-phe-amide
CID 9854861
(3S,6S,10aS)-N-benzhydryl-6-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxamide
CID 24754886
(3S-trans)-3-benzylhexahydropyrrolo(1,2-a)pyrazine-1,4-dione
CID 99895
cyclo[Asu(NHOH)(NHOH)-Phe-Phe-D-Pro]
CID 6917986
(2S)-N-[(1S)-1-(4-aminocyclohexyl)-3-(methylamino)-2,3-dioxopropyl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 10322542

Frequently Asked Questions

What is the IUPAC name of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The IUPAC name of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone (CID 10439916) is (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone.
What is the SMILES notation for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The canonical SMILES for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
The InChIKey is GCNSQAISKHRWNO-XNQAQSEHSA-N. The full InChI is InChI=1S/C41H54N6O6/c1-3-27(2)35-41(53)47-23-13-11-20-34(47)40(52)46-22-12-10-19-32(46)38(50)43-31(26-29-17-8-5-9-18-29)39(51)45-24-14-21-33(45)37(49)42-30(36(48)44-35)25-28-15-6-4-7-16-28/h4-9,15-18,27,30-35H,3,10-14,19-26H2,1-2H3,(H,42,49)(H,43,50)(H,44,48)/t27-,30+,31+,32-,33-,34+,35-/m0/s1.
What are the key properties of (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone?
(1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone has a molecular weight of 726.92 g/mol, XLogP of 2.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,11R,17S,20R,23S)-11,20-dibenzyl-23-[(2S)-butan-2-yl]-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone is sourced from PubChem (CID 10439916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).